791a46b446
Fix M, N reordering in python T-matrix loader.
...
Former-commit-id: dd9709a5c82c19c33877e508a3336dce43c35b67
2019-03-18 09:35:10 +02:00
98da54946c
Parallel mode problem matrix creation.
...
Former-commit-id: a81323f6ba53fc5e790e489314bca98f6ae1ca0a
2019-03-18 01:06:04 +00:00
86b87c955c
Fix the alternative order modematrix implementation
...
Former-commit-id: 7daaf636ca803565e2a72b03e1ce184ece24e4c0
2019-03-17 23:32:51 +00:00
7db7123c91
Alternative implementation of irrep packed modeproblem matrix.
...
Former-commit-id: ed37e98423e03f96f6fb850820bfae451f505f21
2019-03-17 21:49:10 +00:00
96a6fdf7fa
Scatsystem metadata to iterate the particles in the orbit-layout order.
...
Former-commit-id: 468f8c3ef64c891ae8f0ef415c6f30a42307d471
2019-03-17 16:46:22 +00:00
3e94b1baec
The quaternions were apparently correct after all (except for the ordering of conjugation in vector rotation).
...
Former-commit-id: c233f1501a565ad3bbed5933324a0b821d2d1379
2019-03-15 21:14:59 +00:00
97f87202e1
Fix lowest SV index finding
...
Former-commit-id: ac6e4f3539dfa32888497600a8adf603d3587883
2019-03-14 01:34:04 +02:00
ea0b6fb402
Rectangular lattice SVD computation script for the new paper.
...
Former-commit-id: 771b278b2eee810892934f379ceefc8554e24946
2019-03-13 23:44:12 +02:00
7ef8e764c7
Deterministic ordering of irreps in generated C structures
...
Former-commit-id: 052e894a00d56492af3a8481a355cfff7f84cfa5
2019-03-13 23:13:41 +02:00
51d38798c3
Some useful ScatteringSystem class functionality.
...
Former-commit-id: c7ae5dcd3f601b79781b685804dae5262fc2a93d
2019-03-13 22:35:35 +02:00
40caf44a24
Remove unused variables
...
Former-commit-id: d1bd6585b5a33d713969ecea3be9a9ffd5ec122c
2019-03-13 18:15:30 +02:00
412d520e13
"Direct" generation of irrep-packed mode problem matrices.
...
Former-commit-id: e0833046f2f6052e5e0523dce6047e89d23509ff
2019-03-13 18:13:59 +02:00
a6dcd35b8d
Revert setup.py to standard blas names and increment version.
...
Former-commit-id: e98c7ba026caefd85fd42288fb7e1987c96e5ad1
2019-03-13 16:23:23 +02:00
3f32b21730
Merge branch 'fixprojs'
...
Former-commit-id: 9e2357e6cc6844360b51a55a8af984dec82167a7
2019-03-13 16:21:45 +02:00
12da9f3b5a
Various tests and macro conditions.
...
Former-commit-id: ed964c6284d98ed315a442be48b2dab3d7685222
2019-03-13 16:18:47 +02:00
ddfd4954dc
Fix complex conjugation; now all available point groups seem to work.
...
Former-commit-id: 764155cddfd30162b01c6552cea8718d55a26fd6
2019-03-13 15:59:05 +02:00
07aed6feb7
Fix offset increment in matrix packing.
...
Now it works for a z-dipole system.
Former-commit-id: 3e4aa9d4736ecc18e561d0ba5c2c19b0a027e37c
2019-03-13 13:24:44 +02:00
d11db980f9
A slow but working reference implementation of matrix (un)packing.
...
Former-commit-id: 5f85c4983a8754ebae03980242b896a79954a73e
2019-03-13 12:28:40 +02:00
cc61a64313
Dump parts of the full matrix.
...
Former-commit-id: 53b84dc031fab778b089226be8b26d89e6f6a4a0
2019-03-13 11:36:52 +02:00
aee4d2db2a
sss3 dump packed matrices
...
Former-commit-id: 5b2f8a4ebe9829d63546ae91e24c25ec5966fe72
2019-03-13 11:24:09 +02:00
6f219b2c84
Dump orbit projection matrices in sss3.c
...
Former-commit-id: 57814624995124945704e8a1bfc52273845633af
2019-03-13 08:57:23 +00:00
8cba539684
Tenhle případ rozbíjí rozborku sborku na diagonále.
...
(Přitom prohození první a třetí částice v zadání dává správný výsledek.)
Former-commit-id: 0da6fd465c44e803d15164a98dfd6896ff97d363
2019-03-12 23:03:26 +02:00
02ec8804d0
Fix quaternion conjugation order on vector rotation.
...
Now it does not crash on C4v and the projectors seem to be indeed
projectors, but the translation operator decomposition is still wrong.
Former-commit-id: 6273c5a76b4e424f77b12514df209b995999b24b
2019-03-12 22:22:02 +02:00
208e05d811
Macro-driven sss2.c test
...
Former-commit-id: 493a2c0c5a1149f57752241077d57985cfe9ca69
2019-03-12 21:47:01 +02:00
6f66ddc845
Additional symmetries
...
Former-commit-id: dce9d43c0bfbce7166e6365f40591fbf5f9b4873
2019-03-12 21:38:37 +02:00
a2e61ad67a
Particle position dump
...
Former-commit-id: 75cfdfff52531da4d9e52a162774fe59d2595a1b
2019-03-12 18:32:38 +02:00
9a592b4682
Test with more particles;
...
Apparetly, the result are now correct for particles lying strictly on
the z-axis.
particles strictly
Former-commit-id: 56c968d3415a01519437479c6f4524a0cd10dc2f
2019-03-12 17:17:49 +02:00
37d022e6d0
Fix offset incrementation on the diagonal.
...
Solves the translation matrix projection discrepancy.
Former-commit-id: c9681f2b8254e8dcb6dc6f05b0bd53b3e2a49730
2019-03-12 15:46:08 +02:00
8efd582daf
Fix offset incrementation on the diagonal.
...
Solves the translation matrix projection discrepancy.
Former-commit-id: 7bb7dbba47aa5ac3df32177098c096a86d2879fd
2019-03-12 15:44:07 +02:00
b97f3e6e2e
Dump the whole translation matrix...
...
The translation matrix has non-zero diagonal elements (which is
obviously wrong).
Former-commit-id: 91fbec3412af62799eec2784ddd5d4e43c30d7a4
2019-03-12 15:07:04 +02:00
b51b3bd7d0
Merge branch 'master' into fixprojs
...
Former-commit-id: 6bbae4be09579d1932586ee3f4f616c757af7820
2019-03-12 13:11:22 +02:00
1033daf52e
Fix lMax_L in qpms_vswf_set_spec_from_lMax().
...
Former-commit-id: b864e059aaf1108954c3f1a0d343f51450b05284
2019-03-12 13:08:30 +02:00
d63dd2cae2
Fix projections - work in progress
...
Former-commit-id: f2f6d3d762fc7c2d728af0cf31c1229ed8db1b1c
2019-03-12 07:01:10 +00:00
431c8b9933
Fix orbit building
...
Former-commit-id: eff33b43a5f7f4994e56cd2ef83be5fe10db6cfb
2019-03-11 22:46:16 +00:00
04a181ae9b
Fix quaternion-based rotation.
...
Former-commit-id: 3614adf2aa69752a529b20f73c29e7f8994826ae
2019-03-11 21:32:33 +00:00
7126bb9584
Test quaternion rotations.
...
Former-commit-id: 0faf558ea640fa9dc100280cfc677e9795a0c413
2019-03-11 19:29:46 +00:00
99db225b02
Debug dump projectors and action matrices.
...
Former-commit-id: d2c573b98bc06f019a28d462eac4459771889932
2019-03-11 14:38:17 +00:00
297995690a
Handling of zero packed orbit sizes.
...
Former-commit-id: 75ff318b4c91477a22f0fcee30fcb8812de1faba
2019-03-10 16:53:01 +00:00
f30c5a88d9
Fix T-matrix duplicity remapping
...
Former-commit-id: de1be4e08dabce7ccb404f5f8dfd288c6bac1741
2019-03-10 15:37:39 +00:00
20af81440f
Fixes in vswf spec.
...
Former-commit-id: 87e0dbd73de266801c5bed7e8d3e43aaf4a0ed0e
2019-03-10 13:52:12 +00:00
53109e6d92
Fix realloc pointer shifts
...
Former-commit-id: 93631e50597ccde2f179fcd55e9b14c5bf85d3e9
2019-03-10 12:43:35 +00:00
341b28f7a8
scatsystem test in C
...
Former-commit-id: 161e215244d7d8c37567fe271063908fc1638471
2019-03-10 06:28:32 +00:00
a4a3751cab
Generated groups for use in C
...
Former-commit-id: a8610c6cb5cd0c0564a2b489a1ce8f4ac9c90710
2019-03-10 05:29:29 +00:00
a51236e058
Fix a memcpy size, new crashing realloc macro.
...
Former-commit-id: 87a5690ad2297f4062f1f8349838440599f7172e
2019-03-09 18:47:05 +00:00
cce4f15eac
some tests and calculate the translation matrix separately; still not working
...
Maybe the problem is with the x-y flips?
Former-commit-id: 6a1ffe4c9697c7ece90a359211ee4a82b2dbb538
2019-03-09 12:29:43 +00:00
e265c01760
Scatsys full mode problem matrix; wrong result.
...
Former-commit-id: d09e4210fa543068e0e6a7df80a1bef134e60ca7
2019-03-09 10:59:26 +00:00
c2bdb09f7d
Translation coefficients with uvswfi
...
Former-commit-id: fa02700e9b2dd10a85e1d15c533448f63efb9b93
2019-03-09 07:39:11 +00:00
fb706b07ae
Convenience function to create the 'usual' bspecs.
...
Former-commit-id: ce4e1cbab81ef251ad44cb58d765b6b19a0179aa
2019-03-09 00:36:22 +00:00
4dfb358de6
Matrix symmetry-adapted base packing/unpacking fixed.
...
Former-commit-id: 4993a41082c5f14e6b8cc3adb41ceab902c16820
2019-03-09 00:15:48 +00:00
5f3759bdb3
ss matrix projections and unpacking (Broken)
...
Former-commit-id: 58ed4c05f8b042feb896d5dd49f5d3a5616e979f
2019-03-08 13:39:37 +00:00
Marek Nečada